GENERAL INFO

Title: 9U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492944
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O12P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2123.74472814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1776 -9.4453 -7.5812 14.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5216 -217.8035 -205.9077 -12.6894 7.3017 5.1736

JOB |

Energies

Energy Value Units
SCF Done: -2123.74472814 Eh
Zero-point correction 0.314126 Eh
Thermal correction to Energy 0.341156 Eh
Thermal correction to Enthalpy 0.342100 Eh
Thermal correction to Gibbs Free Energy 0.252393 Eh
Sum of electronic and zero-point Energies -2123.430603 Eh
Sum of electronic and thermal Energies -2123.403572 Eh
Sum of electronic and thermal Enthalpies -2123.402628 Eh
Sum of electronic and thermal Free Energies -2123.492335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1776 -9.4453 -7.5812 14.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5216 -217.8035 -205.9077 -12.6894 7.3017 5.1736

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